************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 18 07:31:55 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.28888916 Isotope 1 1 : 0.00000000 0.00000000 2.01111084 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 4.0000 120 105 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2888891589 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0111108411 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.305423 0.000000 1.000000 0.000000 IC 1.305423 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 387138.14 MHz ( 12.913538 cm-1) @ Nuclear repulsion energy : 1.304347826087 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 46 24 24 11 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li s 5 6 Li pz 8 7 Li pz 11 8 Li pz 14 9 Li pz 17 10 Li dxx 18 11 Li dyy 21 12 Li dzz 23 13 Li dxx 24 14 Li dyy 27 15 Li dzz 29 16 Li dxx 30 17 Li dyy 33 18 Li dzz 35 19 Li fxxz 38 20 Li fyyz 43 21 Li fzzz 45 22 Li fxxz 48 23 Li fyyz 53 24 Li fzzz 55 25 Li g500 56 26 Li g500 59 27 Li g500 61 28 Li g500 66 29 Li g500 68 30 Li g500 70 31 H s 71 32 H s 72 33 H s 73 34 H s 74 35 H pz 77 36 H pz 80 37 H pz 83 38 H dxx 84 39 H dyy 87 40 H dzz 89 41 H dxx 90 42 H dyy 93 43 H dzz 95 44 H fxxz 98 45 H fyyz 103 46 H fzzz 105 Symmetry B1 ( 2) 47 Li px 6 48 Li px 9 49 Li px 12 50 Li px 15 51 Li dxz 20 52 Li dxz 26 53 Li dxz 32 54 Li fxxx 36 55 Li fxyy 39 56 Li fxzz 41 57 Li fxxx 46 58 Li fxyy 49 59 Li fxzz 51 60 Li g500 58 61 Li g500 63 62 Li g500 65 63 H px 75 64 H px 78 65 H px 81 66 H dxz 86 67 H dxz 92 68 H fxxx 96 69 H fxyy 99 70 H fxzz 101 Symmetry B2 ( 3) 71 Li py 7 72 Li py 10 73 Li py 13 74 Li py 16 75 Li dyz 22 76 Li dyz 28 77 Li dyz 34 78 Li fxxy 37 79 Li fyyy 42 80 Li fyzz 44 81 Li fxxy 47 82 Li fyyy 52 83 Li fyzz 54 84 Li g500 60 85 Li g500 67 86 Li g500 69 87 H py 76 88 H py 79 89 H py 82 90 H dyz 88 91 H dyz 94 92 H fxxy 97 93 H fyyy 102 94 H fyzz 104 Symmetry A2 ( 4) 95 Li dxy 19 96 Li dxy 25 97 Li dxy 31 98 Li fxyz 40 99 Li fxyz 50 100 Li g500 57 101 Li g500 62 102 Li g500 64 103 H dxy 85 104 H dxy 91 105 H fxyz 100 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 1.14444336 2.90888470 9.70299492 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% ) HERMIT - Megabytes written: 40.878 Time used in TWOINT is 1.25 seconds Total CPU time used in HERMIT: 1.41 seconds Total wall time used in HERMIT: 0.36 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.498994 -0.574880 -0.164311 -0.065815 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 18 07:31:55 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 105 | 46 24 24 11 @ Number of basis functions 105 | 46 24 24 11 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.76 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -7.92309962956 7.49D-01 -7.92D+00 2 0 0 0 Virial theorem: -V/T = 1.942635 @ MULPOP Li 0.59; H -0.59; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.95467468261 1.45D-01 -3.16D-02 2 0 0 0 Virial theorem: -V/T = 1.967122 @ MULPOP Li 0.35; H -0.35; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.95725364402 2.88D-02 -2.58D-03 2 0 0 0 Virial theorem: -V/T = 1.970702 @ MULPOP Li 0.29; H -0.29; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.95746745839 6.73D-03 -2.14D-04 2 0 0 0 Virial theorem: -V/T = 1.971135 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 5 -7.95748913581 1.63D-03 -2.17D-05 2 0 0 0 Virial theorem: -V/T = 1.971178 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 6 -7.95749074829 3.00D-04 -1.61D-06 2 0 0 0 Virial theorem: -V/T = 1.971208 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 7 -7.95749079913 3.10D-05 -5.08D-08 2 0 0 0 Virial theorem: -V/T = 1.971218 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 8 -7.95749079948 2.88D-06 -3.51D-10 2 0 0 0 Virial theorem: -V/T = 1.971218 @ MULPOP Li 0.28; H -0.28; ----------------------------------------------------------------------------- @ 9 -7.95749079949 4.31D-07 -2.82D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.957490799486 4.31D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.41941627 -0.31917371 0.00012082 0.05098137 0.05898593 0.14695146 0.17049786 0.18090798 0.20517908 0.35275798 0.38909353 0.43318367 0.46232114 0.50724207 0.51115061 0.67319920 0.79626979 0.86752091 0.97942494 1.00204187 1.11941168 1.23106967 2 B1 0.03115482 0.10400512 0.17750589 0.28547836 0.45847531 0.49295220 0.49342755 0.66428068 0.99535226 1.09691205 1.25151265 1.27106204 1.35706913 1.46839518 1.54404774 1.97483584 2.51914540 3.38347108 4.36124697 5.10724019 3 B2 0.03115482 0.10400512 0.17750589 0.28547836 0.45847531 0.49295220 0.49342755 0.66428068 0.99535226 1.09691205 1.25151265 1.27106204 1.35706913 1.46839518 1.54404774 1.97483584 2.51914540 3.38347108 4.36124697 5.10724019 4 A2 0.17049786 0.46232114 0.51115061 1.00204187 1.23106967 1.25035759 1.35618175 1.98505424 2.85222110 6.35748684 8.74489322 E(LUMO) : 0.00012082 au (symmetry 1) - E(HOMO) : -0.31917371 au (symmetry 1) ------------------------------------------ gap : 0.31929452 au --- Writing SIRIFC interface file CPU and wall time for SCF : 1.161 0.291 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.957490799486 @ Nuclear repulsion: 1.304347826087 @ Electronic energy: -9.261838625573 @ Final gradient norm: 0.000000431434 Date and time (Linux) : Sat Jan 18 07:31:55 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 18Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 1.0002 -0.0145 0.0064 -0.0471 -0.0307 0.0513 -0.0000 2 Li :s 0.0097 0.2362 0.0762 -0.0284 0.0515 0.1235 -0.0000 3 Li :s 0.0010 0.0782 10.6368 -22.1349 -30.3527 31.9072 -0.0000 4 Li :s -0.0232 0.3702 -18.1124 42.6030 50.1998 -57.3831 0.0000 5 Li :s 0.0009 0.0137 2.5890 -4.7190 -4.7929 4.0285 -0.0000 6 Li :pz -0.0204 0.1019 -0.0383 -0.0038 -0.0349 0.0222 -0.0000 7 Li :pz -0.0185 0.1385 0.3354 1.8427 -2.1506 -2.4423 0.0000 8 Li :pz -0.0008 0.0528 0.1020 1.0701 -1.7900 -1.0644 0.0000 9 Li :pz 0.0001 0.0031 -0.5481 -1.1721 1.2052 0.6030 -0.0000 10 Li :dxx 0.0000 -0.0030 -0.0341 0.0023 0.0819 -0.1724 -0.4090 11 Li :dyy 0.0000 -0.0030 -0.0341 0.0023 0.0819 -0.1724 0.4090 12 Li :dzz -0.0079 0.0150 0.0453 0.3225 -0.2111 -0.1451 0.0000 13 Li :dxx -0.0010 -0.0192 0.1149 -0.2946 -0.1180 1.2776 1.8354 14 Li :dyy -0.0010 -0.0192 0.1149 -0.2946 -0.1180 1.2776 -1.8354 15 Li :dzz 0.0030 -0.0135 -0.0430 -0.7592 0.1238 -0.5127 -0.0000 16 Li :dxx 0.0034 -0.0335 1.9529 -4.7422 -5.4637 6.2443 -0.9094 17 Li :dyy 0.0034 -0.0335 1.9529 -4.7422 -5.4637 6.2443 0.9094 18 Li :dzz 0.0028 -0.0264 2.0741 -4.4168 -5.6866 7.5634 -0.0000 19 Li :fxxz 0.0008 0.0008 -0.0161 -0.0803 0.0819 0.1440 -0.0139 20 Li :fyyz 0.0008 0.0008 -0.0161 -0.0803 0.0819 0.1440 0.0139 21 Li :fzzz -0.0022 0.0071 0.0004 0.0031 -0.0104 -0.0172 0.0000 22 Li :fxxz 0.0014 -0.0040 -0.0424 -0.1934 0.2249 0.3574 0.0411 23 Li :fyyz 0.0014 -0.0040 -0.0424 -0.1934 0.2249 0.3574 -0.0411 24 Li :fzzz 0.0011 -0.0024 -0.0280 -0.1451 0.1612 0.3287 -0.0000 25 Li :g500 0.0003 0.0004 -0.0074 -0.0017 0.0132 -0.0604 -0.1396 26 Li :g500 0.0007 0.0007 -0.0149 -0.0033 0.0265 -0.1207 0.0000 27 Li :g500 -0.0001 0.0014 0.0024 0.0531 -0.0158 -0.0136 -0.1401 28 Li :g500 0.0003 0.0004 -0.0074 -0.0017 0.0132 -0.0604 0.1396 29 Li :g500 -0.0001 0.0014 0.0024 0.0531 -0.0158 -0.0136 0.1401 30 Li :g500 -0.0009 0.0023 0.0135 0.0708 -0.0480 0.0211 0.0000 31 H :s 0.0297 0.8337 -0.1199 0.0857 -0.1086 0.1523 -0.0000 32 H :s -0.0025 -0.0326 0.0133 0.0417 -0.0448 -0.0836 0.0000 33 H :s 0.0296 -0.1748 -0.2809 -1.4426 1.6233 2.5494 -0.0000 34 H :s -0.0065 0.0004 -0.2970 -0.8574 1.1742 -1.5568 0.0000 35 H :pz -0.0001 0.0032 0.0080 0.0108 -0.0223 0.0629 -0.0000 36 H :pz -0.0045 -0.0230 -0.0286 -0.0406 0.0850 -0.2437 0.0000 37 H :pz -0.0123 -0.0013 0.0938 0.4112 -0.4779 -0.5726 0.0000 41 H :dxx -0.0001 0.0018 0.0009 0.0109 -0.0097 -0.0295 0.0010 42 H :dyy -0.0001 0.0018 0.0009 0.0109 -0.0097 -0.0295 -0.0010 43 H :dzz 0.0012 0.0060 -0.0025 -0.0109 0.0109 0.0188 -0.0000 44 H :fxxz 0.0003 0.0019 0.0027 0.0039 -0.0081 0.0229 -0.0001 45 H :fyyz 0.0003 0.0019 0.0027 0.0039 -0.0081 0.0229 0.0001 46 H :fzzz 0.0001 0.0012 0.0031 0.0048 -0.0092 0.0221 -0.0000 Orbital 8 9 10 11 12 1 Li :s 0.0673 -0.0177 -0.1833 0.0940 0.0161 2 Li :s 0.2888 0.0068 -0.2296 0.3465 0.2214 3 Li :s 58.2431 16.3096 -36.9248 -51.9564 -39.4161 4 Li :s -98.9595 -13.1989 63.4425 92.0260 65.3151 5 Li :s 6.5100 0.4610 -2.7619 -4.6802 -3.1012 6 Li :pz -0.0337 -0.1102 -0.1086 0.0100 0.0036 7 Li :pz 1.1056 5.8809 9.3287 -3.2851 -2.5604 8 Li :pz 0.2706 4.8919 -1.7496 1.5593 -0.9477 9 Li :pz -0.1472 -1.3036 0.0217 -0.2252 0.2640 10 Li :dxx 0.0310 -0.1621 -0.1162 0.0989 -0.5126 11 Li :dyy 0.0310 -0.1621 -0.1162 0.0989 -0.5126 12 Li :dzz -0.0401 0.6991 2.1384 -1.5526 0.3049 13 Li :dxx -0.3042 0.0251 -1.4459 0.0091 2.7488 14 Li :dyy -0.3042 0.0251 -1.4459 0.0091 2.7488 15 Li :dzz 0.9422 -1.1660 -3.8476 4.9055 -2.6925 16 Li :dxx 11.6768 1.3857 -8.1057 -11.0926 -8.6065 17 Li :dyy 11.6768 1.3857 -8.1057 -11.0926 -8.6065 18 Li :dzz 10.8393 3.2259 -10.2541 -10.9749 -7.4063 19 Li :fxxz -0.0687 -0.2023 -0.6310 0.2024 0.1201 20 Li :fyyz -0.0687 -0.2023 -0.6310 0.2024 0.1201 21 Li :fzzz 0.0215 -0.0091 0.1776 -0.0885 -0.0267 22 Li :fxxz -0.2098 -0.5658 -1.5824 0.5672 0.3269 23 Li :fyyz -0.2098 -0.5658 -1.5824 0.5672 0.3269 24 Li :fzzz -0.1835 -0.3131 -1.5991 0.5304 0.3509 25 Li :g500 0.0327 -0.0380 -0.0133 0.0251 -0.1941 26 Li :g500 0.0655 -0.0761 -0.0266 0.0503 -0.3883 27 Li :g500 -0.0109 0.0800 0.3092 -0.3798 -0.0072 28 Li :g500 0.0327 -0.0380 -0.0133 0.0251 -0.1941 29 Li :g500 -0.0109 0.0800 0.3092 -0.3798 -0.0072 30 Li :g500 -0.0277 0.1639 0.4489 -0.4552 0.1643 31 H :s -0.0034 -0.3210 0.2153 0.2183 -0.2267 32 H :s 0.0401 0.1393 0.3203 -0.1230 -0.0501 33 H :s -1.4145 -3.8182 -12.1137 4.4721 2.1753 34 H :s 0.9327 -7.8870 15.6941 -7.3653 0.2462 35 H :pz -0.0196 0.1149 -0.2276 0.0241 0.0453 36 H :pz 0.0718 -0.4219 0.8755 -0.0943 -0.1890 37 H :pz 0.3104 1.3418 2.5474 -0.9513 -0.5631 40 H :dzz 0.0011 0.0013 0.0107 -0.0006 -0.0032 41 H :dxx 0.0118 0.0207 0.1071 -0.0266 -0.0209 42 H :dyy 0.0118 0.0207 0.1071 -0.0266 -0.0209 43 H :dzz -0.0053 -0.0392 -0.0374 -0.0007 0.0202 44 H :fxxz -0.0072 0.0414 -0.0867 0.0122 0.0157 45 H :fyyz -0.0072 0.0414 -0.0867 0.0122 0.0157 46 H :fzzz -0.0064 0.0447 -0.0809 0.0079 0.0164 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.0175 -0.0677 -0.0245 -0.1015 -0.0137 0.0387 0.0000 2 Li :px 0.1736 0.2852 -0.0056 -1.6178 -0.0695 0.2948 -0.0000 3 Li :px -0.5070 -2.1415 -0.2994 2.8151 0.1261 0.0538 -0.0000 4 Li :px 1.2508 1.3136 0.1182 -0.9684 -0.0363 -0.0207 0.0000 5 Li :dxz -0.0841 0.1031 -0.8062 -0.0696 1.5422 -1.0175 -0.0000 6 Li :dxz 0.3620 -0.4733 3.6455 0.4843 -7.0374 4.9972 -0.0000 7 Li :dxz -0.1793 0.3279 -1.7727 -0.0643 1.5231 -0.9864 0.0000 8 Li :fxxx -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 0.0823 9 Li :fxyy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 -0.2470 10 Li :fxzz -0.0125 -0.0331 -0.0237 0.1016 -0.1109 -0.1690 -0.0000 11 Li :fxxx 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 -0.2633 12 Li :fxyy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 0.7898 13 Li :fxzz 0.0277 0.0599 0.0870 -0.2405 0.5534 0.7220 0.0000 14 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 0.0067 15 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 -0.0200 16 Li :g500 -0.0288 0.0342 -0.2724 -0.0285 0.5590 -0.3297 -0.0000 17 H :px -0.0062 -0.0054 -0.0495 0.0312 -0.1451 -0.3112 -0.0000 18 H :px 0.0255 0.0136 0.1735 -0.1269 0.5392 1.1905 0.0000 19 H :px 0.0031 0.0060 -0.1031 -0.0100 -0.4146 -0.7345 0.0000 21 H :dxz -0.0020 -0.0040 -0.0011 0.0167 -0.0300 -0.0292 -0.0000 22 H :fxxx -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 -0.0004 23 H :fxyy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 0.0013 24 H :fxzz -0.0027 -0.0021 -0.0189 0.0129 -0.0503 -0.1157 -0.0000 Orbital 8 9 10 1 Li :px 0.3318 0.0359 0.0444 2 Li :px -0.1093 -0.2161 2.1152 3 Li :px 2.3506 0.0748 -0.0195 4 Li :px -0.6348 -0.0159 0.0052 5 Li :dxz -0.0636 3.0138 0.8006 6 Li :dxz 0.1603 -11.5994 -1.0972 7 Li :dxz 0.0046 1.4486 0.1648 8 Li :fxxx 0.1632 0.0126 -0.0025 9 Li :fxyy 0.1632 0.0126 -0.0025 10 Li :fxzz 0.2213 -0.1037 0.0672 11 Li :fxxx -0.4815 0.0051 -0.2590 12 Li :fxyy -0.4815 0.0051 -0.2590 13 Li :fxzz -0.5284 -0.0537 0.4552 14 Li :g500 -0.0303 1.0452 0.3103 15 Li :g500 -0.0303 1.0452 0.3103 16 Li :g500 -0.0140 1.0694 0.2452 17 H :px 0.0771 0.2343 -1.1377 18 H :px -0.2778 -0.8292 4.2373 19 H :px 0.0251 0.5967 -3.7779 20 H :dxz -0.0057 0.0011 -0.0109 21 H :dxz 0.0259 -0.0358 0.0576 22 H :fxxx 0.0281 0.0843 -0.4189 23 H :fxyy 0.0281 0.0843 -0.4189 24 H :fxzz 0.0306 0.0908 -0.4208 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.0175 -0.0677 -0.0245 -0.1015 -0.0137 0.0387 0.0000 2 Li :py 0.1736 0.2852 -0.0056 -1.6178 -0.0695 0.2948 -0.0000 3 Li :py -0.5070 -2.1415 -0.2994 2.8151 0.1261 0.0538 -0.0000 4 Li :py 1.2508 1.3136 0.1182 -0.9684 -0.0363 -0.0207 0.0000 5 Li :dyz -0.0841 0.1031 -0.8062 -0.0696 1.5422 -1.0175 -0.0000 6 Li :dyz 0.3620 -0.4733 3.6455 0.4843 -7.0374 4.9972 -0.0000 7 Li :dyz -0.1793 0.3279 -1.7727 -0.0643 1.5231 -0.9864 0.0000 8 Li :fxxy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 -0.2470 9 Li :fyyy -0.0086 -0.0282 0.0029 0.0707 0.0463 0.0661 0.0823 10 Li :fyzz -0.0125 -0.0331 -0.0237 0.1016 -0.1109 -0.1690 -0.0000 11 Li :fxxy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 0.7898 12 Li :fyyy 0.0237 0.0691 -0.0143 -0.1975 -0.1395 -0.2149 -0.2633 13 Li :fyzz 0.0277 0.0599 0.0870 -0.2405 0.5534 0.7220 0.0000 14 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 -0.0200 15 Li :g500 -0.0279 0.0373 -0.2752 -0.0340 0.5474 -0.3465 0.0067 16 Li :g500 -0.0288 0.0342 -0.2724 -0.0285 0.5590 -0.3297 -0.0000 17 H :py -0.0062 -0.0054 -0.0495 0.0312 -0.1451 -0.3112 -0.0000 18 H :py 0.0255 0.0136 0.1735 -0.1269 0.5392 1.1905 0.0000 19 H :py 0.0031 0.0060 -0.1031 -0.0100 -0.4146 -0.7345 0.0000 21 H :dyz -0.0020 -0.0040 -0.0011 0.0167 -0.0300 -0.0292 0.0000 22 H :fxxy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 0.0013 23 H :fyyy -0.0025 -0.0017 -0.0180 0.0122 -0.0537 -0.1177 -0.0004 24 H :fyzz -0.0027 -0.0021 -0.0189 0.0129 -0.0503 -0.1157 -0.0000 Orbital 8 9 10 1 Li :py 0.3318 0.0359 0.0444 2 Li :py -0.1093 -0.2161 2.1152 3 Li :py 2.3506 0.0748 -0.0195 4 Li :py -0.6348 -0.0159 0.0052 5 Li :dyz -0.0636 3.0138 0.8006 6 Li :dyz 0.1603 -11.5994 -1.0972 7 Li :dyz 0.0046 1.4486 0.1648 8 Li :fxxy 0.1632 0.0126 -0.0025 9 Li :fyyy 0.1632 0.0126 -0.0025 10 Li :fyzz 0.2213 -0.1037 0.0672 11 Li :fxxy -0.4815 0.0051 -0.2590 12 Li :fyyy -0.4815 0.0051 -0.2590 13 Li :fyzz -0.5284 -0.0537 0.4552 14 Li :g500 -0.0303 1.0452 0.3103 15 Li :g500 -0.0303 1.0452 0.3103 16 Li :g500 -0.0140 1.0694 0.2452 17 H :py 0.0771 0.2343 -1.1377 18 H :py -0.2778 -0.8292 4.2373 19 H :py 0.0251 0.5967 -3.7779 20 H :dyz -0.0057 0.0011 -0.0109 21 H :dyz 0.0259 -0.0358 0.0576 22 H :fxxy 0.0281 0.0843 -0.4189 23 H :fyyy 0.0281 0.0843 -0.4189 24 H :fyzz 0.0306 0.0908 -0.4208 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :dxy -0.8180 -1.6763 -0.8562 3.0852 -0.0329 0.0000 0.2618 2 Li :dxy 3.6707 7.7536 3.9890 -11.4970 0.2559 -0.0000 -0.8795 3 Li :dxy -1.8188 -1.6408 -0.7749 1.4375 -0.0325 0.0000 0.0922 4 Li :fxyz -0.0277 0.1736 -0.3870 -0.1415 -0.1587 0.0000 1.6226 5 Li :fxyz 0.0822 -0.6123 1.1400 0.0812 0.1824 -0.0000 -1.0177 6 Li :g500 -0.2793 -0.5865 -0.2935 1.0738 -0.1374 0.2887 0.0668 7 Li :g500 -0.2793 -0.5865 -0.2935 1.0738 -0.1374 -0.2887 0.0668 8 Li :g500 -0.2801 -0.5702 -0.3373 1.0834 0.6694 0.0000 0.2065 9 H :dxy -0.0005 0.0008 -0.0030 0.0018 0.0254 0.0000 0.0138 10 H :dxy 0.0020 -0.0082 0.0306 -0.0032 -0.1731 0.0000 -0.0903 11 H :fxyz -0.0001 0.0046 -0.0078 -0.0031 0.0145 -0.0000 0.0203 Orbital 8 9 10 1 Li :dxy -0.8183 0.3806 0.1227 2 Li :dxy 9.8956 -0.4027 0.4714 3 Li :dxy -0.9548 0.0292 -0.0391 4 Li :fxyz -0.0078 0.7502 0.2678 5 Li :fxyz -0.0043 -0.1994 -0.1658 6 Li :g500 -1.0928 -0.0057 -0.0655 7 Li :g500 -1.0928 -0.0057 -0.0655 8 Li :g500 -1.1014 0.4013 -0.0216 9 H :dxy -0.0033 0.1620 -0.0760 10 H :dxy 0.0271 -1.4841 -0.1081 11 H :fxyz 0.0049 -0.0046 1.0199 Total CPU time used in SIRIUS : 1.22 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Sat Jan 18 07:31:55 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster MP2 energy : -8.0175623254893278 Iter. 1: Coupled cluster CC2 energy : -8.0175592559325892 Iter. 2: Coupled cluster CC2 energy : -8.0176599286086532 Iter. 3: Coupled cluster CC2 energy : -8.0176625630679474 Iter. 4: Coupled cluster CC2 energy : -8.0176599487096478 Iter. 5: Coupled cluster CC2 energy : -8.0176602131592460 Iter. 6: Coupled cluster CC2 energy : -8.0176602765776614 Iter. 7: Coupled cluster CC2 energy : -8.0176602520713658 Iter. 8: Coupled cluster CC2 energy : -8.0176602561347767 CC2 energy converged to within 0.10D-07 is -8.017660256135 Final 2-norm of the CC vector function: 4.74746114D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9574907995 Total MP2 energy: -8.0175623255 Total CC2 energy: -8.0176602561 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1552408919 4.2243195548 2 0.2413026281 6.5661785240 3 0.2581747586 7.0252925495 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.862419364227015 @@ 1 2 -7.776357628037958 @@ 1 3 -7.759485497537495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2418 % Double Excitation Contribution : 3.7582 % ||T1||/||T2|| : 5.0605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.826230 | | 1 1 | 3 2 | 47 | | 0.476028 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.065388 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.090420 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059088 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.062868 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044073 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.039870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.196206 Printed all double excitations greater than 0.038772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7925 % Double Excitation Contribution : 4.2075 % ||T1||/||T2|| : 4.7715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.204309 | | 1 1 | 2 2 | 46 | | 0.904165 | | 1 1 | 6 2 | 50 | | 0.211782 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.082061 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.056983 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.050492 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.074114 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.086747 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.060146 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.045014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195747 Printed all double excitations greater than 0.041024 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0615 % Double Excitation Contribution : 3.9385 % ||T1||/||T2|| : 4.9387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.481658 | | 1 1 | 2 2 | 46 | | -0.255432 | | 1 1 | 3 2 | 47 | | 0.770501 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.050065 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.045800 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.041323 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.039941 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.060014 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.055295 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.062154 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.072249 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039691 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1376329975 3.7451843743 2 0.2253318832 6.1315924475 3 0.2534364564 6.8963567886 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.880027258659823 @@ 1 2 -7.792328372972722 @@ 1 3 -7.764223799709936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4823 % Double Excitation Contribution (+/-): 0.0085 % / 0.5092 % ||T1||/||T2|| : 13.8617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.786654 | | 1 1 | 3 2 | 47 | | 0.513817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.017335 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.025756 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.024529 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021243 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.018607 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.015350 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.016676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2670 % Double Excitation Contribution (+/-): 0.0038 % / 0.7292 % ||T1||/||T2|| : 11.6373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.860672 | | 1 1 | 4 2 | 48 | | 0.268655 | | 1 1 | 6 2 | 50 | | 0.208901 | | 1 1 | 7 2 | 51 | | -0.289147 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.035038 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.026113 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.026755 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.032061 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.027485 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.021825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8775 % Double Excitation Contribution (+/-): 0.0056 % / 1.1169 % ||T1||/||T2|| : 9.3853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.585419 | | 1 1 | 3 2 | 47 | | 0.720985 | | 1 1 | 6 2 | 50 | | 0.255106 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.054372 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.029981 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034431 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021748 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024875 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.026775 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.025396 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.022583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198874 Printed all double excitations greater than 0.021190 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920765272 5.2266681791 2 0.2708333230 7.3697496103 3 0.3180762060 8.6552938506 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.825583728945400 @@ 2 2 -7.746826933085946 @@ 2 3 -7.699584050093610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6169 % Double Excitation Contribution : 4.3831 % ||T1||/||T2|| : 4.6706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.750514 | | 2 1 | 2 2 | 26 | | -0.571146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065382 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.041982 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.055344 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063868 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061369 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046442 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049119 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.043073 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6131 % Double Excitation Contribution : 4.3869 % ||T1||/||T2|| : 4.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.614859 | | 2 1 | 2 2 | 26 | | 0.707892 | | 2 1 | 4 2 | 28 | | 0.261496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057292 | | 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.050734 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.041917 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.055313 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061264 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.044439 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.054662 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.054426 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054141 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056741 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9469 % Double Excitation Contribution : 4.0531 % ||T1||/||T2|| : 4.8655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.948587 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061080 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.054315 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.054831 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.071177 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087121 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.060111 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.051210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040264 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718382715 4.6759572276 2 0.2633743212 7.1667798460 3 0.3073416025 8.3631904305 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845821984639350 @@ 2 2 -7.754285934905846 @@ 2 3 -7.710318653591373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4537 % Double Excitation Contribution (+/-): 0.0063 % / 0.5400 % ||T1||/||T2|| : 13.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.651547 | | 2 1 | 2 2 | 26 | | -0.621091 | | 2 1 | 3 2 | 27 | | -0.314700 | | 2 1 | 4 2 | 28 | | -0.249164 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.019867 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.014918 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.017956 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020819 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023510 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017870 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.014903 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9540 % Double Excitation Contribution (+/-): 0.0050 % / 1.0410 % ||T1||/||T2|| : 9.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.744224 | | 2 1 | 2 2 | 26 | | 0.550469 | | 2 1 | 3 2 | 27 | | 0.207616 | | 2 1 | 4 2 | 28 | | 0.269481 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033030 | | 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.023836 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.030336 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033381 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037352 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027563 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.020670 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.020685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1616 % Double Excitation Contribution (+/-): 0.0050 % / 0.8334 % ||T1||/||T2|| : 10.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.403674 | | 2 1 | 3 2 | 27 | | 0.883753 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019180 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020535 | | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031180 | | 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.018617 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.027282 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.028564 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029558 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025866 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.018354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018313 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1920765272 5.2266681791 2 0.2708333230 7.3697496103 3 0.3180762060 8.6552938506 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.825583728945398 @@ 3 2 -7.746826933085943 @@ 3 3 -7.699584050093603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6169 % Double Excitation Contribution : 4.3831 % ||T1||/||T2|| : 4.6706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.750514 | | 3 1 | 2 2 | 26 | | -0.571146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.065382 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.041982 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.055344 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.063868 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061369 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046442 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049119 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.043073 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.046438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.195568 Printed all double excitations greater than 0.041872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6131 % Double Excitation Contribution : 4.3869 % ||T1||/||T2|| : 4.6685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.614859 | | 3 1 | 2 2 | 26 | | 0.707892 | | 3 1 | 4 2 | 28 | | 0.261496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057292 | | 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.050734 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.041917 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.055313 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.061264 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.044439 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.054662 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.054426 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054141 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.056741 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.195564 Printed all double excitations greater than 0.041890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9469 % Double Excitation Contribution : 4.0531 % ||T1||/||T2|| : 4.8655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.948587 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.061080 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.054315 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.054831 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.071177 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.087121 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.060111 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.051210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195905 Printed all double excitations greater than 0.040264 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718382715 4.6759572276 2 0.2633743212 7.1667798460 3 0.3073416025 8.3631904305 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845821984639354 @@ 3 2 -7.754285934905847 @@ 3 3 -7.710318653591368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4537 % Double Excitation Contribution (+/-): 0.0063 % / 0.5400 % ||T1||/||T2|| : 13.4921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.651547 | | 3 1 | 2 2 | 26 | | -0.621091 | | 3 1 | 3 2 | 27 | | -0.314700 | | 3 1 | 4 2 | 28 | | -0.249164 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.019867 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.014918 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.017956 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020819 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.023510 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.017870 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.014903 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9540 % Double Excitation Contribution (+/-): 0.0050 % / 1.0410 % ||T1||/||T2|| : 9.7262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.744224 | | 3 1 | 2 2 | 26 | | 0.550469 | | 3 1 | 3 2 | 27 | | 0.207616 | | 3 1 | 4 2 | 28 | | 0.269481 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033030 | | 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.023836 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.030336 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.033381 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037352 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027563 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.020670 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.020685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1616 % Double Excitation Contribution (+/-): 0.0050 % / 0.8334 % ||T1||/||T2|| : 10.8754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.403674 | | 3 1 | 3 2 | 27 | | 0.883753 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019180 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020535 | | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031180 | | 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.018617 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.027282 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.028564 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.029558 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.025866 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.018354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.199160 Printed all double excitations greater than 0.018313 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3154160834 8.5829082314 2 0.5754861444 15.6597745840 3 0.5980177516 16.2728908045 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.702244172735583 @@ 4 2 -7.442174111691203 @@ 4 3 -7.419642504485093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6371 % Double Excitation Contribution : 4.3629 % ||T1||/||T2|| : 4.6819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.967231 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.077398 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.052311 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.066735 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.080849 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.077267 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.060067 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043596 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.045877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1631 % Double Excitation Contribution : 4.8369 % ||T1||/||T2|| : 4.4356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.797892 | | 4 1 | 3 2 | 14 | | 0.536392 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044811 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.059107 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.054262 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.058680 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.057148 | | 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | -0.044185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195103 Printed all double excitations greater than 0.043986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7231 % Double Excitation Contribution : 4.2769 % ||T1||/||T2|| : 4.7309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.552547 | | 4 1 | 3 2 | 14 | | 0.803457 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.042553 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.046719 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.041463 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.042299 | | 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046763 | | 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | -0.042232 | | 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.053682 | | 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.059583 | | 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.044539 | | 4 1 1 1 | 1 11 2 2 | 12 55 | 3504 | -0.041616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.195676 Printed all double excitations greater than 0.041361 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162581456 8.6058219096 2 0.5751805908 15.6514600455 3 0.5968642402 16.2415021621 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.701402110527570 @@ 4 2 -7.442479665365449 @@ 4 3 -7.420796015906068 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1154 % Double Excitation Contribution (+/-): 0.0046 % / 0.8800 % ||T1||/||T2|| : 10.5852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.983625 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.034499 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.024380 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.030690 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.035055 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.038465 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.028895 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022130 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.022675 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.018856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199113 Printed all double excitations greater than 0.018810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2140 % Double Excitation Contribution (+/-): 0.0052 % / 0.7808 % ||T1||/||T2|| : 11.2351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.744596 | | 4 1 | 3 2 | 14 | | 0.638425 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024901 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.021980 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.025568 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.025156 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.019144 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.017926 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.018919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2001 % Double Excitation Contribution (+/-): 0.0053 % / 0.7946 % ||T1||/||T2|| : 11.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.648215 | | 4 1 | 3 2 | 14 | | 0.752047 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.023724 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.021063 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024111 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024214 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018252 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022195 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.020082 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.021846 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.023824 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.019387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017888 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0176602561347767 Iter. 1: Coupled cluster CCSD energy : -8.0261607171113365 Iter. 2: Coupled cluster CCSD energy : -8.0293475614727381 Iter. 3: Coupled cluster CCSD energy : -8.0293365321075942 Iter. 4: Coupled cluster CCSD energy : -8.0293067180546789 Iter. 5: Coupled cluster CCSD energy : -8.0293312958845107 Iter. 6: Coupled cluster CCSD energy : -8.0293384731909541 Iter. 7: Coupled cluster CCSD energy : -8.0293372153660485 Iter. 8: Coupled cluster CCSD energy : -8.0293374764835441 Iter. 9: Coupled cluster CCSD energy : -8.0293374754885001 CCSD energy converged to within 0.10D-07 is -8.029337475489 Final 2-norm of the CC vector function: 8.96231189D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9574907995 Total RSTAR energy: -8.0176602561 Total CCSD energy: -8.0293374755 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1468822532 3.9968694265 2 0.2345936503 6.3836179519 3 0.2528488275 6.8803665934 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.882455222248618 @@ 1 2 -7.794743825174466 @@ 1 3 -7.776488647943760 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7946 % Double Excitation Contribution : 8.2054 % ||T1||/||T2|| : 3.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.801110 | | 1 1 | 3 2 | 47 | | 0.472502 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076479 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.117891 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082940 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.098782 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063451 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.069711 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061440 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.191619 Printed all double excitations greater than 0.057290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7984 % Double Excitation Contribution : 8.2016 % ||T1||/||T2|| : 3.3456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.890767 | | 1 1 | 6 2 | 50 | | 0.209874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096500 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059291 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.074449 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.096364 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.122086 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.086841 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061061 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.079778 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.057978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.191623 Printed all double excitations greater than 0.057277 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7066 % Double Excitation Contribution : 7.2934 % ||T1||/||T2|| : 3.5652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.497158 | | 1 1 | 2 2 | 46 | | -0.213193 | | 1 1 | 3 2 | 47 | | 0.749902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066242 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.068669 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076944 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.104219 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063170 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063040 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.061145 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.054747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.192569 Printed all double excitations greater than 0.054013 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1341723328 3.6510148982 2 0.2210451368 6.0149441464 3 0.2487911996 6.7699529207 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895165142686131 @@ 1 2 -7.808292338643295 @@ 1 3 -7.780546275875788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8036 % Double Excitation Contribution (+/-): 0.0111 % / 1.1853 % ||T1||/||T2|| : 9.0875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.790607 | | 1 1 | 3 2 | 47 | | 0.513008 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022886 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034026 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037608 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.031806 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028142 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027378 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022062 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198800 Printed all double excitations greater than 0.021876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.0040 % / 1.5848 % ||T1||/||T2|| : 7.8703 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.868941 | | 1 1 | 4 2 | 48 | | 0.262939 | | 1 1 | 6 2 | 50 | | 0.211371 | | 1 1 | 7 2 | 51 | | -0.281273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043524 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.038921 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034476 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046373 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037503 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029533 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037180 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.026993 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.027693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9973 % Double Excitation Contribution (+/-): 0.0063 % / 1.9964 % ||T1||/||T2|| : 6.9952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.581787 | | 1 1 | 3 2 | 47 | | 0.722080 | | 1 1 | 6 2 | 50 | | 0.251651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062017 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033650 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.046782 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.028935 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.028994 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.032775 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035071 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.028303 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1839379153 5.0052052834 2 0.2649803987 7.2104834379 3 0.3100991279 8.4382265133 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845399560209306 @@ 2 2 -7.764357076758616 @@ 2 3 -7.719238347556066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3366 % Double Excitation Contribution : 8.6634 % ||T1||/||T2|| : 3.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.721676 | | 2 1 | 2 2 | 26 | | -0.567394 | | 2 1 | 3 2 | 27 | | -0.201145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073829 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.070314 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076083 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089231 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064019 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060971 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062232 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062996 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.058867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9995 % Double Excitation Contribution : 8.0005 % ||T1||/||T2|| : 3.3910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.620073 | | 2 1 | 2 2 | 26 | | 0.677775 | | 2 1 | 4 2 | 28 | | 0.259465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059204 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062401 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081809 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061350 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057990 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066525 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067388 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068770 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080151 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057127 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.058541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.191833 Printed all double excitations greater than 0.056570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7363 % Double Excitation Contribution : 8.2637 % ||T1||/||T2|| : 3.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922821 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084056 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065401 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082395 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094829 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125045 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087643 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065170 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086833 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061519 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057493 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664665952 4.5297864807 2 0.2585035102 7.0342383366 3 0.3005319877 8.1778913854 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.862870880268268 @@ 2 2 -7.770833965255333 @@ 2 3 -7.728805487763781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4889 % Double Excitation Contribution (+/-): 0.0083 % / 1.5028 % ||T1||/||T2|| : 8.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.652864 | | 2 1 | 2 2 | 26 | | -0.619721 | | 2 1 | 3 2 | 27 | | -0.306507 | | 2 1 | 4 2 | 28 | | -0.244764 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028635 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027679 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030052 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037093 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027096 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025315 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024673 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025901 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0381 % Double Excitation Contribution (+/-): 0.0058 % / 1.9562 % ||T1||/||T2|| : 7.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.734740 | | 2 1 | 2 2 | 26 | | 0.557647 | | 2 1 | 4 2 | 28 | | 0.275176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036141 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035952 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038269 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049196 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036448 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028554 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034716 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0853 % Double Excitation Contribution (+/-): 0.0054 % / 1.9093 % ||T1||/||T2|| : 7.1573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.378513 | | 2 1 | 3 2 | 27 | | 0.888265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043053 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040792 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040473 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049327 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038488 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031158 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034987 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198076 Printed all double excitations greater than 0.027675 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1839379153 5.0052052834 2 0.2649803987 7.2104834379 3 0.3100991279 8.4382265133 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845399560209304 @@ 3 2 -7.764357076758614 @@ 3 3 -7.719238347556065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3366 % Double Excitation Contribution : 8.6634 % ||T1||/||T2|| : 3.2470 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.721676 | | 3 1 | 2 2 | 26 | | -0.567394 | | 3 1 | 3 2 | 27 | | -0.201145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.073829 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.070314 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076083 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089231 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064019 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.060971 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062232 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.062996 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.066389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191140 Printed all double excitations greater than 0.058867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9995 % Double Excitation Contribution : 8.0005 % ||T1||/||T2|| : 3.3910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.620073 | | 3 1 | 2 2 | 26 | | 0.677775 | | 3 1 | 4 2 | 28 | | 0.259465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059204 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062401 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.081809 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061350 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057990 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066525 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067388 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068770 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080151 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057127 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.058541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.191833 Printed all double excitations greater than 0.056570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7363 % Double Excitation Contribution : 8.2637 % ||T1||/||T2|| : 3.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922821 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084056 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065401 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082395 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.094829 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.125045 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087643 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065170 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.086833 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061519 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191558 Printed all double excitations greater than 0.057493 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1664665952 4.5297864807 2 0.2585035102 7.0342383366 3 0.3005319877 8.1778913854 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.862870880268267 @@ 3 2 -7.770833965255331 @@ 3 3 -7.728805487763783 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4889 % Double Excitation Contribution (+/-): 0.0083 % / 1.5028 % ||T1||/||T2|| : 8.0732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.652864 | | 3 1 | 2 2 | 26 | | -0.619721 | | 3 1 | 3 2 | 27 | | -0.306507 | | 3 1 | 4 2 | 28 | | -0.244764 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.028635 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.027679 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030052 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037093 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027096 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025315 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024673 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.025901 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.030842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198483 Printed all double excitations greater than 0.024585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0381 % Double Excitation Contribution (+/-): 0.0058 % / 1.9562 % ||T1||/||T2|| : 7.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.734740 | | 3 1 | 2 2 | 26 | | 0.557647 | | 3 1 | 4 2 | 28 | | 0.275176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036141 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035952 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038269 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049196 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036448 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028554 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034716 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0853 % Double Excitation Contribution (+/-): 0.0054 % / 1.9093 % ||T1||/||T2|| : 7.1573 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.378513 | | 3 1 | 3 2 | 27 | | 0.888265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043053 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040792 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040473 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049327 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038488 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031158 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034987 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198076 Printed all double excitations greater than 0.027675 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3085993434 8.3974152999 2 0.5572765778 15.1642670691 3 0.5853129832 15.9271764697 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.720738132099829 @@ 4 2 -7.472060897710846 @@ 4 3 -7.444024492260851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7635 % Double Excitation Contribution : 8.2365 % ||T1||/||T2|| : 3.3378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946799 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091844 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.060885 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.088159 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.096433 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.116356 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.084745 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073152 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080461 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058535 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.068660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.191587 Printed all double excitations greater than 0.057399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2487 % Double Excitation Contribution : 28.7513 % ||T1||/||T2|| : 1.5742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.543792 | | 4 1 | 3 2 | 14 | | 0.622543 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.126572 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.126572 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.171800 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.137250 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.137250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8846 Printed all single excitations greater than 0.168818 Printed all double excitations greater than 0.107240 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.3242 % Double Excitation Contribution : 15.6758 % ||T1||/||T2|| : 2.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.780417 | | 4 1 | 3 2 | 14 | | 0.479774 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.080200 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.080200 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.080179 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.084967 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.084967 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.082428 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.082781 | | 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.079413 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.084954 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.095303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.183656 Printed all double excitations greater than 0.079185 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083978633 8.3919327482 2 0.5671919264 15.4340774292 3 0.5882776897 16.0078502370 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.720939612174150 @@ 4 2 -7.462145549119430 @@ 4 3 -7.441059785771770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9564 % Double Excitation Contribution (+/-): 0.0050 % / 2.0386 % ||T1||/||T2|| : 6.9234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977489 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046635 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.030944 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.044954 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.048578 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.059676 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043352 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037723 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041196 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030115 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028591 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0462 % Double Excitation Contribution (+/-): 0.0062 % / 1.9476 % ||T1||/||T2|| : 7.0839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.750271 | | 4 1 | 3 2 | 14 | | 0.621871 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035478 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033971 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.036949 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042495 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030262 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030041 | | 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028323 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.028777 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028180 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028595 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9576 % Double Excitation Contribution (+/-): 0.0059 % / 2.0365 % ||T1||/||T2|| : 6.9254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.630694 | | 4 1 | 3 2 | 14 | | 0.758417 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030402 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.029206 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032215 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037415 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034701 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033271 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035050 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044015 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032206 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197947 Printed all double excitations greater than 0.028583 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 88 Number of t2 amplitudes : 6521 Total number of amplitudes in ccsd : 6609 Iter. 1: Coupled cluster RSTAR energy : -8.0293374754885001 Iter. 1: Coupled cluster CC3 energy : -8.0294740334857977 Iter. 2: Coupled cluster CC3 energy : -8.0294964187930180 Iter. 3: Coupled cluster CC3 energy : -8.0295040463379550 Iter. 4: Coupled cluster CC3 energy : -8.0295055696594062 Iter. 5: Coupled cluster CC3 energy : -8.0295056080445395 Iter. 6: Coupled cluster CC3 energy : -8.0295055111286988 Iter. 7: Coupled cluster CC3 energy : -8.0295055125161685 CC3 energy converged to within 0.10D-07 is -8.029505512516 Final 2-norm of the CC vector function: 1.58576805D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9574907995 Total RSTAR energy: -8.0293374755 Total CC3 energy: -8.0295055125 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 6609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.252849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1465608724 3.9881242087 2 0.2344778056 6.3804656565 3 0.2527187316 6.8768265016 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.882944640129408 @@ 1 2 -7.795027706931928 @@ 1 3 -7.776786780953451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5815 % Double Excitation Contribution : 8.4185 % ||T1||/||T2|| : 3.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799721 | | 1 1 | 3 2 | 47 | | 0.472492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077710 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.119990 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100057 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063589 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070674 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061993 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191396 Printed all double excitations greater than 0.058029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6790 % Double Excitation Contribution : 8.3210 % ||T1||/||T2|| : 3.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.890164 | | 1 1 | 6 2 | 50 | | 0.209875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097671 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059670 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.075461 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.097069 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123043 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087181 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061592 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.080239 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.058196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.191498 Printed all double excitations greater than 0.057692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5797 % Double Excitation Contribution : 7.4203 % ||T1||/||T2|| : 3.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.498117 | | 1 1 | 2 2 | 46 | | -0.212571 | | 1 1 | 3 2 | 47 | | 0.748630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066852 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.069698 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.077655 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.105384 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063350 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063827 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.061624 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.055116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054480 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146561 3.988124 2 0.234478 6.380466 3 0.252719 6.876827 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.776786777629159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5815 % Double Excitation Contribution : 8.4185 % ||T1||/||T2|| : 3.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799721 | | 1 1 | 3 2 | 47 | | 0.472492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077710 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.119990 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100057 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063589 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070674 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061993 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191396 Printed all double excitations greater than 0.058029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6790 % Double Excitation Contribution : 8.3210 % ||T1||/||T2|| : 3.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.890164 | | 1 1 | 6 2 | 50 | | 0.209875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097671 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059670 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.075460 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.097069 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123043 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087181 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061592 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.080239 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.058196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.191498 Printed all double excitations greater than 0.057692 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5797 % Double Excitation Contribution : 7.4203 % ||T1||/||T2|| : 3.5322 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.498117 | | 1 1 | 2 2 | 46 | | -0.212571 | | 1 1 | 3 2 | 47 | | 0.748630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066852 | | 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.069698 | | 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.077655 | | 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.105384 | | 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063350 | | 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.063827 | | 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | -0.061624 | | 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.055116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192437 Printed all double excitations greater than 0.054480 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146562 3.988155 2 0.234478 6.380480 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.795027193590673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5815 % Double Excitation Contribution : 8.4185 % ||T1||/||T2|| : 3.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799721 | | 1 1 | 3 2 | 47 | | 0.472492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077710 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.119990 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100057 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063589 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070674 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061993 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191396 Printed all double excitations greater than 0.058029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6790 % Double Excitation Contribution : 8.3210 % ||T1||/||T2|| : 3.3193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.890164 | | 1 1 | 6 2 | 50 | | 0.209875 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097671 | | 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059670 | | 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.075461 | | 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.097069 | | 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | -0.123043 | | 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.087181 | | 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061592 | | 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.080239 | | 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.058196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.191498 Printed all double excitations greater than 0.057692 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146567 3.988300 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.882938176137598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5815 % Double Excitation Contribution : 8.4185 % ||T1||/||T2|| : 3.2983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.799721 | | 1 1 | 3 2 | 47 | | 0.472492 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.077710 | | 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.119990 | | 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083808 | | 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | -0.100057 | | 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.063589 | | 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.070674 | | 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | -0.061993 | | 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.061531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.191396 Printed all double excitations greater than 0.058029 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 13130 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.248791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1341592368 3.6506585372 2 0.2210038000 6.0138193139 3 0.2487091036 6.7677189738 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895346275739723 @@ 1 2 -7.808501712505981 @@ 1 3 -7.780796408946132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7773 % Double Excitation Contribution (+/-): 0.0116 % / 1.2111 % ||T1||/||T2|| : 8.9880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.790544 | | 1 1 | 3 2 | 47 | | 0.513019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023226 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034490 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037971 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032112 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028443 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027528 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022197 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0042 % / 1.6138 % ||T1||/||T2|| : 7.7978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.869001 | | 1 1 | 4 2 | 48 | | 0.262900 | | 1 1 | 6 2 | 50 | | 0.211441 | | 1 1 | 7 2 | 51 | | -0.281153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044134 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039558 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034737 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046855 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037624 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029856 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037452 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027012 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.027844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9604 % Double Excitation Contribution (+/-): 0.0066 % / 2.0329 % ||T1||/||T2|| : 6.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.581795 | | 1 1 | 3 2 | 47 | | 0.721971 | | 1 1 | 6 2 | 50 | | 0.251381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062923 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033863 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047267 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.028977 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029220 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033134 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035368 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028563 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134159 3.650658 2 0.221004 6.013819 3 0.248709 6.767719 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.780796411155163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7773 % Double Excitation Contribution (+/-): 0.0116 % / 1.2111 % ||T1||/||T2|| : 8.9880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.790544 | | 1 1 | 3 2 | 47 | | 0.513019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023226 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034490 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037971 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032112 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028443 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027528 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022197 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0042 % / 1.6138 % ||T1||/||T2|| : 7.7978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.869001 | | 1 1 | 4 2 | 48 | | 0.262900 | | 1 1 | 6 2 | 50 | | 0.211441 | | 1 1 | 7 2 | 51 | | -0.281153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044134 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039558 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034737 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046855 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037624 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029856 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037452 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027012 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.027844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9604 % Double Excitation Contribution (+/-): 0.0066 % / 2.0329 % ||T1||/||T2|| : 6.9304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | -0.581795 | | 1 1 | 3 2 | 47 | | 0.721971 | | 1 1 | 6 2 | 50 | | 0.251381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062923 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033863 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047267 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.028977 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029220 | | 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033134 | | 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | -0.035368 | | 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.197950 Printed all double excitations greater than 0.028563 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134158 3.650635 2 0.221003 6.013806 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.808502219308341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7773 % Double Excitation Contribution (+/-): 0.0116 % / 1.2111 % ||T1||/||T2|| : 8.9880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.790544 | | 1 1 | 3 2 | 47 | | 0.513019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023226 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034490 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037971 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032112 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028443 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027528 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022197 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3820 % Double Excitation Contribution (+/-): 0.0042 % / 1.6138 % ||T1||/||T2|| : 7.7978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 46 | | 0.869001 | | 1 1 | 4 2 | 48 | | 0.262901 | | 1 1 | 6 2 | 50 | | 0.211441 | | 1 1 | 7 2 | 51 | | -0.281154 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044134 | | 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039558 | | 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034737 | | 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | -0.046855 | | 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.037624 | | 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029856 | | 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.037452 | | 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027012 | | 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.027844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025440 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134156 3.650564 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.895349758427818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7773 % Double Excitation Contribution (+/-): 0.0116 % / 1.2111 % ||T1||/||T2|| : 8.9880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 45 | | 0.790544 | | 1 1 | 3 2 | 47 | | 0.513019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023226 | | 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034490 | | 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.037971 | | 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032112 | | 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.028443 | | 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.027528 | | 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | -0.022197 | | 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022115 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.310099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837349244 4.9996816210 2 0.2648489021 7.2069052330 3 0.3099954456 8.4354051745 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845770588104161 @@ 2 2 -7.764656610404387 @@ 2 3 -7.719510066881333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1727 % Double Excitation Contribution : 8.8273 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.720442 | | 2 1 | 2 2 | 26 | | -0.567378 | | 2 1 | 3 2 | 27 | | -0.201169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076626 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089981 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064177 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059601 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8584 % Double Excitation Contribution : 8.1416 % ||T1||/||T2|| : 3.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.620437 | | 2 1 | 2 2 | 26 | | 0.676430 | | 2 1 | 4 2 | 28 | | 0.259444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062871 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082549 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061652 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058390 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068395 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069334 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191686 Printed all double excitations greater than 0.057067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6116 % Double Excitation Contribution : 8.3884 % ||T1||/||T2|| : 3.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085195 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065871 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.083506 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095503 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126063 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087950 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065752 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087333 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061559 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057925 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183735 4.999682 2 0.264849 7.206905 3 0.309995 8.435405 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.719510063699225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1727 % Double Excitation Contribution : 8.8273 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.720442 | | 2 1 | 2 2 | 26 | | -0.567378 | | 2 1 | 3 2 | 27 | | -0.201169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076626 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089981 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064177 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059601 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8584 % Double Excitation Contribution : 8.1416 % ||T1||/||T2|| : 3.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.620437 | | 2 1 | 2 2 | 26 | | 0.676430 | | 2 1 | 4 2 | 28 | | 0.259444 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062871 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082549 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061652 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058390 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068395 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069334 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191686 Printed all double excitations greater than 0.057067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6116 % Double Excitation Contribution : 8.3884 % ||T1||/||T2|| : 3.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 27 | | 0.922156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085195 | | 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065871 | | 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.083506 | | 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095503 | | 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126063 | | 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087950 | | 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065752 | | 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087333 | | 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061559 | | 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057925 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183737 4.999744 2 0.264851 7.206951 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.764654940358025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1727 % Double Excitation Contribution : 8.8273 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.720447 | | 2 1 | 2 2 | 26 | | -0.567372 | | 2 1 | 3 2 | 27 | | -0.201168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076627 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089982 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064178 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059600 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8584 % Double Excitation Contribution : 8.1416 % ||T1||/||T2|| : 3.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.620431 | | 2 1 | 2 2 | 26 | | 0.676435 | | 2 1 | 4 2 | 28 | | 0.259445 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062870 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082548 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061651 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058389 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068396 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069335 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 | | 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 | | 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191686 Printed all double excitations greater than 0.057067 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183741 4.999854 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.845764258957582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1727 % Double Excitation Contribution : 8.8273 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.720447 | | 2 1 | 2 2 | 26 | | -0.567372 | | 2 1 | 3 2 | 27 | | -0.201168 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 | | 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 | | 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076627 | | 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089982 | | 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064178 | | 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 | | 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 | | 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059600 | | 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 | | 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.300532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663973127 4.5279012086 2 0.2584210472 7.0319944035 3 0.3004566480 8.1758412880 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863108199773123 @@ 2 2 -7.771084465308691 @@ 2 3 -7.729048864486694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.0087 % / 1.5340 % ||T1||/||T2|| : 7.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.652675 | | 2 1 | 2 2 | 26 | | -0.619715 | | 2 1 | 3 2 | 27 | | -0.306311 | | 2 1 | 4 2 | 28 | | -0.244899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030335 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution (+/-): 0.0061 % / 1.9908 % ||T1||/||T2|| : 7.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.734663 | | 2 1 | 2 2 | 26 | | 0.557593 | | 2 1 | 4 2 | 28 | | 0.275237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0495 % Double Excitation Contribution (+/-): 0.0058 % / 1.9448 % ||T1||/||T2|| : 7.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.377742 | | 2 1 | 3 2 | 27 | | 0.888392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043680 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.041386 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040784 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049800 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038635 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031472 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035223 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027932 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166397 4.527901 2 0.258421 7.031994 3 0.300457 8.175841 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.729048866291181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.0087 % / 1.5340 % ||T1||/||T2|| : 7.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.652675 | | 2 1 | 2 2 | 26 | | -0.619715 | | 2 1 | 3 2 | 27 | | -0.306311 | | 2 1 | 4 2 | 28 | | -0.244899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030335 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution (+/-): 0.0061 % / 1.9908 % ||T1||/||T2|| : 7.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.734663 | | 2 1 | 2 2 | 26 | | 0.557593 | | 2 1 | 4 2 | 28 | | 0.275237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0495 % Double Excitation Contribution (+/-): 0.0058 % / 1.9448 % ||T1||/||T2|| : 7.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 26 | | -0.377742 | | 2 1 | 3 2 | 27 | | 0.888392 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043680 | | 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.041386 | | 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040784 | | 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049800 | | 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038635 | | 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031472 | | 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035223 | | 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027932 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166397 4.527883 2 0.258420 7.031970 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.771085363002944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.0087 % / 1.5340 % ||T1||/||T2|| : 7.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.652677 | | 2 1 | 2 2 | 26 | | -0.619714 | | 2 1 | 3 2 | 27 | | -0.306310 | | 2 1 | 4 2 | 28 | | -0.244898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030336 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution (+/-): 0.0061 % / 1.9907 % ||T1||/||T2|| : 7.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.734661 | | 2 1 | 2 2 | 26 | | 0.557595 | | 2 1 | 4 2 | 28 | | 0.275237 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 | | 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166395 4.527844 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.863110313619773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.0087 % / 1.5340 % ||T1||/||T2|| : 7.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 25 | | 0.652677 | | 2 1 | 2 2 | 26 | | -0.619714 | | 2 1 | 3 2 | 27 | | -0.306310 | | 2 1 | 4 2 | 28 | | -0.244898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 | | 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 | | 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030336 | | 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 | | 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 | | 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 | | 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 | | 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 | | 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 5328 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.310099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1837349244 4.9996816210 2 0.2648489021 7.2069052330 3 0.3099954456 8.4354051745 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845770588104161 @@ 3 2 -7.764656610404389 @@ 3 3 -7.719510066881329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1727 % Double Excitation Contribution : 8.8273 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.720442 | | 3 1 | 2 2 | 26 | | -0.567378 | | 3 1 | 3 2 | 27 | | -0.201169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076626 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089981 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064177 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059601 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8584 % Double Excitation Contribution : 8.1416 % ||T1||/||T2|| : 3.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.620437 | | 3 1 | 2 2 | 26 | | 0.676430 | | 3 1 | 4 2 | 28 | | 0.259444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062871 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082549 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061652 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058390 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068395 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069334 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191686 Printed all double excitations greater than 0.057067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6116 % Double Excitation Contribution : 8.3884 % ||T1||/||T2|| : 3.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085195 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065871 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.083506 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095503 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126063 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087950 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065752 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087333 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061559 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057925 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183735 4.999682 2 0.264849 7.206905 3 0.309995 8.435405 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.719510063699217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1727 % Double Excitation Contribution : 8.8273 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.720442 | | 3 1 | 2 2 | 26 | | -0.567378 | | 3 1 | 3 2 | 27 | | -0.201169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076626 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089981 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064177 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059601 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8584 % Double Excitation Contribution : 8.1416 % ||T1||/||T2|| : 3.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.620437 | | 3 1 | 2 2 | 26 | | 0.676430 | | 3 1 | 4 2 | 28 | | 0.259444 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062871 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082549 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061652 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058390 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068395 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069334 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191686 Printed all double excitations greater than 0.057067 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6116 % Double Excitation Contribution : 8.3884 % ||T1||/||T2|| : 3.3047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 27 | | 0.922156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085195 | | 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.065871 | | 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.083506 | | 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.095503 | | 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | -0.126063 | | 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.087950 | | 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065752 | | 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.087333 | | 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.061559 | | 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.064286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.191428 Printed all double excitations greater than 0.057925 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.264849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183737 4.999744 2 0.264851 7.206951 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.764654940358029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1727 % Double Excitation Contribution : 8.8273 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.720447 | | 3 1 | 2 2 | 26 | | -0.567372 | | 3 1 | 3 2 | 27 | | -0.201168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076627 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089982 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064178 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059600 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8584 % Double Excitation Contribution : 8.1416 % ||T1||/||T2|| : 3.3590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.620431 | | 3 1 | 2 2 | 26 | | 0.676435 | | 3 1 | 4 2 | 28 | | 0.259445 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059976 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062870 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.082548 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.061651 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.058389 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.067565 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068396 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069335 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.080850 | | 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057249 | | 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.059119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.191686 Printed all double excitations greater than 0.057067 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183741 4.999854 Converged root to diff. -0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.845764258957581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1727 % Double Excitation Contribution : 8.8273 % ||T1||/||T2|| : 3.2138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.720447 | | 3 1 | 2 2 | 26 | | -0.567372 | | 3 1 | 3 2 | 27 | | -0.201168 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074851 | | 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.071292 | | 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076627 | | 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.089982 | | 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064178 | | 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.061287 | | 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063315 | | 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.059600 | | 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.063663 | | 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.067172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.190969 Printed all double excitations greater than 0.059422 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 10608 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.300532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1663973127 4.5279012086 2 0.2584210472 7.0319944035 3 0.3004566480 8.1758412880 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863108199773121 @@ 3 2 -7.771084465308693 @@ 3 3 -7.729048864486692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.0087 % / 1.5340 % ||T1||/||T2|| : 7.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.652675 | | 3 1 | 2 2 | 26 | | -0.619715 | | 3 1 | 3 2 | 27 | | -0.306311 | | 3 1 | 4 2 | 28 | | -0.244899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030335 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution (+/-): 0.0061 % / 1.9908 % ||T1||/||T2|| : 7.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.734663 | | 3 1 | 2 2 | 26 | | 0.557593 | | 3 1 | 4 2 | 28 | | 0.275237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0495 % Double Excitation Contribution (+/-): 0.0058 % / 1.9448 % ||T1||/||T2|| : 7.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.377742 | | 3 1 | 3 2 | 27 | | 0.888392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043680 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.041386 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040784 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049800 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038635 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031472 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035223 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027932 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.300457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166397 4.527901 2 0.258421 7.031994 3 0.300457 8.175841 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.729048866291176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.0087 % / 1.5340 % ||T1||/||T2|| : 7.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.652675 | | 3 1 | 2 2 | 26 | | -0.619715 | | 3 1 | 3 2 | 27 | | -0.306311 | | 3 1 | 4 2 | 28 | | -0.244899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030335 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution (+/-): 0.0061 % / 1.9908 % ||T1||/||T2|| : 7.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.734663 | | 3 1 | 2 2 | 26 | | 0.557593 | | 3 1 | 4 2 | 28 | | 0.275237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0495 % Double Excitation Contribution (+/-): 0.0058 % / 1.9448 % ||T1||/||T2|| : 7.0900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 26 | | -0.377742 | | 3 1 | 3 2 | 27 | | 0.888392 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043680 | | 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.041386 | | 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.040784 | | 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | 0.049800 | | 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.038635 | | 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031472 | | 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.035223 | | 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.027982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027932 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.258421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166397 4.527883 2 0.258420 7.031970 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.771085363002944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.0087 % / 1.5340 % ||T1||/||T2|| : 7.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.652677 | | 3 1 | 2 2 | 26 | | -0.619714 | | 3 1 | 3 2 | 27 | | -0.306310 | | 3 1 | 4 2 | 28 | | -0.244898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030336 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution (+/-): 0.0061 % / 1.9907 % ||T1||/||T2|| : 7.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.734661 | | 3 1 | 2 2 | 26 | | 0.557595 | | 3 1 | 4 2 | 28 | | 0.275237 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036640 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036451 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.038545 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.049628 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.036583 | | 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.028827 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034940 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.166397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.166395 4.527844 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.863110313619772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4573 % Double Excitation Contribution (+/-): 0.0087 % / 1.5340 % ||T1||/||T2|| : 7.9887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 25 | | 0.652677 | | 3 1 | 2 2 | 26 | | -0.619714 | | 3 1 | 3 2 | 27 | | -0.306310 | | 3 1 | 4 2 | 28 | | -0.244898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.029092 | | 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028109 | | 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030336 | | 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.037463 | | 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027229 | | 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.025484 | | 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.025140 | | 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026216 | | 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198451 Printed all double excitations greater than 0.024841 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 4262 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.585313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3084904460 8.3944520507 2 0.5555135033 15.1162913714 3 0.5846382671 15.9088165112 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.721015066533930 @@ 4 2 -7.473992009241066 @@ 4 3 -7.444867245369147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6260 % Double Excitation Contribution : 8.3740 % ||T1||/||T2|| : 3.3078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093109 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.061336 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089378 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097131 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117389 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085037 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073843 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080930 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058555 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.069007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191443 Printed all double excitations greater than 0.057876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6616 % Double Excitation Contribution : 33.3384 % ||T1||/||T2|| : 1.4141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.515449 | | 4 1 | 3 2 | 14 | | 0.610461 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.143055 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.143055 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.190532 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.149889 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.149889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8721 Printed all single excitations greater than 0.163293 Printed all double excitations greater than 0.115479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3794 % Double Excitation Contribution : 17.6206 % ||T1||/||T2|| : 2.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.798385 | | 4 1 | 3 2 | 14 | | 0.427028 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.093246 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.093246 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.091963 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.092081 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.092081 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.084250 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.087091 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088488 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.098894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.181526 Printed all double excitations greater than 0.083954 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.584638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308490 8.394453 2 0.555514 15.116299 3 0.584638 15.908820 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.444867132284327 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6260 % Double Excitation Contribution : 8.3740 % ||T1||/||T2|| : 3.3078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093109 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.061336 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089378 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097131 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117389 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085037 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073843 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080930 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058555 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.069007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191443 Printed all double excitations greater than 0.057876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6617 % Double Excitation Contribution : 33.3383 % ||T1||/||T2|| : 1.4141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.515453 | | 4 1 | 3 2 | 14 | | 0.610459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.143055 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.143055 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.190531 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.149888 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.149888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8721 Printed all single excitations greater than 0.163293 Printed all double excitations greater than 0.115479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3792 % Double Excitation Contribution : 17.6208 % ||T1||/||T2|| : 2.1622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.798382 | | 4 1 | 3 2 | 14 | | 0.427031 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.093247 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.093247 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.091964 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.092081 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.092081 | | 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.084250 | | 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.087091 | | 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088488 | | 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.098894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.181526 Printed all double excitations greater than 0.083954 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.555514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308491 8.394480 2 0.555526 15.116621 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.473979901478748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6260 % Double Excitation Contribution : 8.3740 % ||T1||/||T2|| : 3.3078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093109 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.061336 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089378 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097131 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117389 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085037 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073843 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080930 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058555 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.069007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191443 Printed all double excitations greater than 0.057876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.6617 % Double Excitation Contribution : 33.3383 % ||T1||/||T2|| : 1.4141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.515453 | | 4 1 | 3 2 | 14 | | 0.610459 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.143055 | | 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.143055 | | 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.190531 | | 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.149888 | | 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.149888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8721 Printed all single excitations greater than 0.163293 Printed all double excitations greater than 0.115479 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308500 8.394722 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.721005160609725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6324 % Double Excitation Contribution : 8.3676 % ||T1||/||T2|| : 3.3092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.946095 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.093039 | | 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.061308 | | 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.089316 | | 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097089 | | 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | -0.117342 | | 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.085022 | | 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073813 | | 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.080918 | | 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | -0.058556 | | 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.068996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.191450 Printed all double excitations greater than 0.057853 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 8502 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.588278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083251317 8.3899536200 2 0.5671082898 15.4318015612 3 0.5881788400 16.0051603991 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.721180380828121 @@ 4 2 -7.462397222760340 @@ 4 3 -7.441326672528206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0053 % / 2.0756 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977305 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047367 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.031211 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.045650 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049009 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060261 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043543 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038113 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041472 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030145 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0066 % / 1.9866 % ||T1||/||T2|| : 7.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751076 | | 4 1 | 3 2 | 14 | | 0.620613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036100 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.034563 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037348 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042999 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030449 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030412 | | 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028555 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029002 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028584 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028777 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9135 % Double Excitation Contribution (+/-): 0.0063 % / 2.0802 % ||T1||/||T2|| : 6.8504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.629182 | | 4 1 | 3 2 | 14 | | 0.759377 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030824 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.029599 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032465 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037713 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035212 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033757 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035356 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044487 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032369 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028889 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308325 8.389954 2 0.567108 15.431801 3 0.588179 16.005160 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.441326674925254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0053 % / 2.0756 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977305 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047367 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.031211 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.045650 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049009 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060261 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043543 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038113 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041472 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030145 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0066 % / 1.9866 % ||T1||/||T2|| : 7.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751076 | | 4 1 | 3 2 | 14 | | 0.620613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036100 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.034563 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037348 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042999 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030449 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030412 | | 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028555 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029002 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028584 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028777 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9135 % Double Excitation Contribution (+/-): 0.0063 % / 2.0802 % ||T1||/||T2|| : 6.8504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | -0.629182 | | 4 1 | 3 2 | 14 | | 0.759377 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030824 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.029599 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032465 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.037713 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035212 | | 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033757 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.035356 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.044487 | | 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.032369 | | 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028889 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.567108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308325 8.389937 2 0.567108 15.431788 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.462397709592079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0053 % / 2.0756 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977305 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047367 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.031211 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.045650 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049009 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060261 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043543 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038113 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041472 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030145 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0068 % Double Excitation Contribution (+/-): 0.0066 % / 1.9866 % ||T1||/||T2|| : 7.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 13 | | 0.751076 | | 4 1 | 3 2 | 14 | | 0.620613 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036100 | | 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.034563 | | 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.037348 | | 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042999 | | 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.030449 | | 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030412 | | 4 1 1 1 | 1 7 2 2 | 12 51 | (-) 3416 | 0.028555 | | 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | -0.029002 | | 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.028584 | | 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.028777 | | 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197997 Printed all double excitations greater than 0.028236 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308318 8.389749 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.721187917776800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9191 % Double Excitation Contribution (+/-): 0.0053 % / 2.0756 % ||T1||/||T2|| : 6.8597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 12 | | 0.977305 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047367 | | 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.031211 | | 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.045650 | | 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049009 | | 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | 0.060261 | | 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.043543 | | 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.038113 | | 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.041472 | | 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030145 | | 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.197908 Printed all double excitations greater than 0.028851 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9574907995 Total MP2 energy: -8.0175623255 Total CC2 energy: -8.0176602561 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1552409 | 4.22432 | 34071.437 | 96.24 | | ^1A1 | 2 | 0.2413026 | 6.56618 | 52959.805 | 95.79 | | ^1A1 | 3 | 0.2581748 | 7.02529 | 56662.809 | 96.06 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1376330 | 3.74518 | 30206.951 | 99.48 | | ^3A1 | 2 | 0.2253319 | 6.13159 | 49454.632 | 99.27 | | ^3A1 | 3 | 0.2534365 | 6.89636 | 55622.872 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1920765 | 5.22667 | 42155.925 | 95.62 | | ^1B1 | 2 | 0.2708333 | 7.36975 | 59441.043 | 95.61 | | ^1B1 | 3 | 0.3180762 | 8.65529 | 69809.657 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1718383 | 4.67596 | 37714.141 | 99.45 | | ^3B1 | 2 | 0.2633743 | 7.16678 | 57803.982 | 98.95 | | ^3B1 | 3 | 0.3073416 | 8.36319 | 67453.684 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1920765 | 5.22667 | 42155.925 | 95.62 | | ^1B2 | 2 | 0.2708333 | 7.36975 | 59441.043 | 95.61 | | ^1B2 | 3 | 0.3180762 | 8.65529 | 69809.657 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1718383 | 4.67596 | 37714.141 | 99.45 | | ^3B2 | 2 | 0.2633743 | 7.16678 | 57803.982 | 98.95 | | ^3B2 | 3 | 0.3073416 | 8.36319 | 67453.684 | 99.16 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3154161 | 8.58291 | 69225.828 | 95.64 | | ^1A2 | 2 | 0.5754861 | 15.65977 | 126304.608 | 95.16 | | ^1A2 | 3 | 0.5980178 | 16.27289 | 131249.724 | 95.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3162581 | 8.60582 | 69410.639 | 99.12 | | ^3A2 | 2 | 0.5751806 | 15.65146 | 126237.547 | 99.21 | | ^3A2 | 3 | 0.5968642 | 16.24150 | 130996.558 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8624193642 2 ^1A1 -7.7763576280 3 ^1A1 -7.7594854975 1 ^3A1 -7.8800272587 2 ^3A1 -7.7923283730 3 ^3A1 -7.7642237997 1 ^1B1 -7.8255837289 2 ^1B1 -7.7468269331 3 ^1B1 -7.6995840501 1 ^3B1 -7.8458219846 2 ^3B1 -7.7542859349 3 ^3B1 -7.7103186536 1 ^1B2 -7.8255837289 2 ^1B2 -7.7468269331 3 ^1B2 -7.6995840501 1 ^3B2 -7.8458219846 2 ^3B2 -7.7542859349 3 ^3B2 -7.7103186536 1 ^1A2 -7.7022441727 2 ^1A2 -7.4421741117 3 ^1A2 -7.4196425045 1 ^3A2 -7.7014021105 2 ^3A2 -7.4424796654 3 ^3A2 -7.4207960159 Total SCF energy: -7.9574907995 Total RSTAR energy: -8.0176602561 Total CCSD energy: -8.0293374755 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1468823 | 3.99687 | 32236.928 | 91.79 | | ^1A1 | 2 | 0.2345937 | 6.38362 | 51487.354 | 91.80 | | ^1A1 | 3 | 0.2528488 | 6.88037 | 55493.903 | 92.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1341723 | 3.65101 | 29447.423 | 98.80 | | ^3A1 | 2 | 0.2210451 | 6.01494 | 48513.799 | 98.41 | | ^3A1 | 3 | 0.2487912 | 6.76995 | 54603.356 | 98.00 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1839379 | 5.00521 | 40369.706 | 91.34 | | ^1B1 | 2 | 0.2649804 | 7.21048 | 58156.475 | 92.00 | | ^1B1 | 3 | 0.3100991 | 8.43823 | 68058.891 | 91.74 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1664666 | 4.52979 | 36535.194 | 98.49 | | ^3B1 | 2 | 0.2585035 | 7.03424 | 56734.962 | 98.04 | | ^3B1 | 3 | 0.3005320 | 8.17789 | 65959.147 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1839379 | 5.00521 | 40369.706 | 91.34 | | ^1B2 | 2 | 0.2649804 | 7.21048 | 58156.475 | 92.00 | | ^1B2 | 3 | 0.3100991 | 8.43823 | 68058.891 | 91.74 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1664666 | 4.52979 | 36535.194 | 98.49 | | ^3B2 | 2 | 0.2585035 | 7.03424 | 56734.962 | 98.04 | | ^3B2 | 3 | 0.3005320 | 8.17789 | 65959.147 | 98.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3085993 | 8.39742 | 67729.727 | 91.76 | | ^1A2 | 2 | 0.5572766 | 15.16427 | 122308.070 | 71.25 | | ^1A2 | 3 | 0.5853130 | 15.92718 | 128461.350 | 84.32 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3083979 | 8.39193 | 67685.507 | 97.96 | | ^3A2 | 2 | 0.5671919 | 15.43408 | 124484.238 | 98.05 | | ^3A2 | 3 | 0.5882777 | 16.00785 | 129112.028 | 97.96 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8824552222 2 ^1A1 -7.7947438252 3 ^1A1 -7.7764886479 1 ^3A1 -7.8951651427 2 ^3A1 -7.8082923386 3 ^3A1 -7.7805462759 1 ^1B1 -7.8453995602 2 ^1B1 -7.7643570768 3 ^1B1 -7.7192383476 1 ^3B1 -7.8628708803 2 ^3B1 -7.7708339653 3 ^3B1 -7.7288054878 1 ^1B2 -7.8453995602 2 ^1B2 -7.7643570768 3 ^1B2 -7.7192383476 1 ^3B2 -7.8628708803 2 ^3B2 -7.7708339653 3 ^3B2 -7.7288054878 1 ^1A2 -7.7207381321 2 ^1A2 -7.4720608977 3 ^1A2 -7.4440244923 1 ^3A2 -7.7209396122 2 ^3A2 -7.4621455491 3 ^3A2 -7.4410597858 Total SCF energy: -7.9574907995 Total RSTAR energy: -8.0293374755 Total CC3 energy: -8.0295055125 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1465673 | 3.98830 | 32167.812 | 91.58 | | ^1A1 | 2 | 0.2344783 | 6.38048 | 51462.042 | 91.68 | | ^1A1 | 3 | 0.2527187 | 6.87683 | 55465.351 | 92.58 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1341558 | 3.65056 | 29443.784 | 98.78 | | ^3A1 | 2 | 0.2210033 | 6.01381 | 48504.616 | 98.38 | | ^3A1 | 3 | 0.2487091 | 6.76772 | 54585.338 | 97.96 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1837413 | 4.99985 | 40326.544 | 91.17 | | ^1B1 | 2 | 0.2648506 | 7.20695 | 58127.981 | 91.86 | | ^1B1 | 3 | 0.3099954 | 8.43541 | 68036.136 | 91.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1663952 | 4.52784 | 36519.525 | 98.46 | | ^3B1 | 2 | 0.2584201 | 7.03197 | 56716.667 | 98.00 | | ^3B1 | 3 | 0.3004566 | 8.17584 | 65942.611 | 98.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1837413 | 4.99985 | 40326.544 | 91.17 | | ^1B2 | 2 | 0.2648506 | 7.20695 | 58127.981 | 91.86 | | ^1B2 | 3 | 0.3099954 | 8.43541 | 68036.136 | 91.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1663952 | 4.52784 | 36519.525 | 98.46 | | ^3B2 | 2 | 0.2584201 | 7.03197 | 56716.667 | 98.00 | | ^3B2 | 3 | 0.3004566 | 8.17584 | 65942.611 | 98.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3085004 | 8.39472 | 67708.000 | 91.63 | | ^1A2 | 2 | 0.5555256 | 15.11662 | 121923.778 | 66.66 | | ^1A2 | 3 | 0.5846384 | 15.90882 | 128313.292 | 82.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3083176 | 8.38975 | 67667.890 | 97.92 | | ^3A2 | 2 | 0.5671078 | 15.43179 | 124465.775 | 98.01 | | ^3A2 | 3 | 0.5881788 | 16.00516 | 129090.332 | 97.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8829381761 2 ^1A1 -7.7950271936 3 ^1A1 -7.7767867776 1 ^3A1 -7.8953497584 2 ^3A1 -7.8085022193 3 ^3A1 -7.7807964112 1 ^1B1 -7.8457642590 2 ^1B1 -7.7646549404 3 ^1B1 -7.7195100637 1 ^3B1 -7.8631103136 2 ^3B1 -7.7710853630 3 ^3B1 -7.7290488663 1 ^1B2 -7.8457642590 2 ^1B2 -7.7646549404 3 ^1B2 -7.7195100637 1 ^3B2 -7.8631103136 2 ^3B2 -7.7710853630 3 ^3B2 -7.7290488663 1 ^1A2 -7.7210051606 2 ^1A2 -7.4739799015 3 ^1A2 -7.4448671323 1 ^3A2 -7.7211879178 2 ^3A2 -7.4623977096 3 ^3A2 -7.4413266749 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2051.022 531.480 Date and time (Linux) : Sat Jan 18 07:40:47 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 minutes 14 seconds Total wall time used in DALTON: 8 minutes 52 seconds Date and time (Linux) : Sat Jan 18 07:40:47 2020 Host name : nazare094.cluster